4-[5-Formyl-3-methyl-pent-2E,4E-dien-1-yl]-5-methylcoumarin
PubChem CID: 163184483
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| Compound Synonyms | 4-[5-Formyl-3-methyl-pent-2E,4E-dien-1-yl]-5-methylcoumarin, 4-(5-Formyl-3-methyl-pent-2E,4E-dien-1-yl)-5-methylcoumarin, (2E,4E)-4-methyl-6-(5-methyl-2-oxochromen-4-yl)oxyhexa-2,4-dienal, 115531-94-7 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E)-4-methyl-6-(5-methyl-2-oxochromen-4-yl)oxyhexa-2,4-dienal |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRTCKTZJMAEBCA-CGJKORLASA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.066 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.639 |
| Compound Name | 4-[5-Formyl-3-methyl-pent-2E,4E-dien-1-yl]-5-methylcoumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.8851091523809527 |
| Inchi | InChI=1S/C17H16O4/c1-12(5-4-9-18)8-10-20-15-11-16(19)21-14-7-3-6-13(2)17(14)15/h3-9,11H,10H2,1-2H3/b5-4+,12-8+ |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2OC/C=C(\C)/C=C/C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients